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Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets.
It is demonstrated, on a test set of 80 conformationally stable molecules of various kinds carrying different functional groups, that, in contrast to what is claimed in the literature, large basis sets are not needed to obtain rather accurate predictions of (1)H NMR chemical shifts by quantum chemical calculations. Expand
Electronic Absorption Spectra of Neutral Pentacene (C22H14) and Its Positive and Negative Ions in Ne, Ar, and Kr Matrices
The absorption spectra of neutral pentacene (C22H14) and its radical cation (C22H14+) and anion (C22H14-) isolated in solid Ne, Ar, and Kr have been measured from the ultraviolet to theExpand
Quantum-chemical simulation of 1H NMR spectra. 2. Comparison of DFT-based procedures for computing proton-proton coupling constants in organic molecules.
It is found that, if one uses core-augmented basis sets and allows for linear scaling of the raw results, calculations of only the Fermi contact term yield more accurate predictions than calculations where all four terms that contribute to J(H-H) are evaluated. Expand
Pentalene: Formation, Electronic, and Vibrational Structure
Pentalene (1) is generated for the first time in argon matrices by photocleavage of the corresponding dimer (2). It is found that the cleavage occurs in two distinct steps, the first of which leadsExpand
Photolysis of ortho-nitrobenzylic derivatives: the importance of the leaving group.
Radical stabilization energies computed by DFT methods are a useful predictor of the relative efficiency with which LGs are photoreleased from o-nitrobenzyl protecting groups. Expand
Cyclobutadiene: the antiaromatic paradigm?
  • T. Bally
  • Chemistry, Medicine
  • Angewandte Chemie
  • 13 October 2006
The first direct and reasonably accurate determination of the enthalpy of formation of CBD has been achieved, and one of the issues of the continuing debate is to what extent this affects the properties that are associated with (anti)aromaticity. Expand
Isomerism: the same but different.
  • T. Bally
  • Chemistry, Medicine
  • Nature chemistry
  • 1 March 2010
A novel example of electromerism, where molecules that are not conventional isomers but instead differ in how the electrons are distributed across their structure are demonstrated. Expand
The C7H6 Potential Energy Surface Revisited: Relative Energies and IR Assignment
The geometries and force fields of phenylcarbene (PC) and cycloheptatrienylidene (CHT) in their singlet and triplet electronic states as well as of cycloheptatetraene (CHTE) andExpand
Ultrafast spectroscopic and matrix isolation studies of p-biphenylyl, o-biphenylyl, and 1-naphthylnitrenium cations.
The transient spectra of the nitrenium cations recorded in solution are in good agreement with the spectra obtained in HCl matrices, and the vibrational spectrum of this cation was recorded for the first time. Expand